2-methylidene-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid

C12H10F3NO3 — CID 14449104

IUPAC2-methylidene-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid
SMILESC=C(CC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H10F3NO3/c1-7(11(18)19)5-10(17)16-9-4-2-3-8(6-9)12(13,14)15/h2-4,6H,1,5H2,(H,16,17)(H,18,19)
InChIKeyKTEBYYOUOFHTNF-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.67
Rot. Bonds4

About 2-methylidene-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid

2-methylidene-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid (PubChem CID 14449104) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is 2-methylidene-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid.

Molecular Properties

Compound Name2-methylidene-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid
PubChem CID14449104
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Name2-methylidene-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid
SMILESC=C(CC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H10F3NO3/c1-7(11(18)19)5-10(17)16-9-4-2-3-8(6-9)12(13,14)15/h2-4,6H,1,5H2,(H,16,17)(H,18,19)
InChIKeyKTEBYYOUOFHTNF-UHFFFAOYSA-N
XLogP2.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-methylidene-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid?
The IUPAC name of 2-methylidene-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid (CID 14449104) is 2-methylidene-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid.
What is the SMILES notation for 2-methylidene-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid?
The canonical SMILES for 2-methylidene-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid is C=C(CC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-methylidene-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid?
The InChIKey is KTEBYYOUOFHTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-7(11(18)19)5-10(17)16-9-4-2-3-8(6-9)12(13,14)15/h2-4,6H,1,5H2,(H,16,17)(H,18,19).
What are the key properties of 2-methylidene-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid?
2-methylidene-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid has a molecular weight of 273.21 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid is sourced from PubChem (CID 14449104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).